MPint :: integration of peaks in multiple spectra

• The MPint package reads series of spectra…
  • saves each spectrum as PNG image
  • integrates peaks defined by the user
  • and calculates indexes defined by the user.
• Explanation of key terms:
  • Series of spectra = set of XY-files (ascii files with two columns: X,Y)
  • User-defined peaks = peaks are defined by minimum and maximum X-values
  • User-defined indexes = indexes are defined as ratios between peak areas
  • Example: IR oxidation index = (area of C=O peak) / (standard peak area)
• Simple user definition of peaks and indexes:
  • Both peaks and indexes are defined in a very simple PY-library.
  • Editing/adjusting libraries is quite easy - see the documentation.
  • Once the library is defined, all calculations are fully automatic.

Installation

• Requirement: Python with sci-modules: numpy, matplotlib, pandas
• pip install pyspectra = 3rd party package for reading SPC files
• pip install mpint = STEMDIFF package itself (uses all packages above)

Quick start

• Download example1.zip
• Unpack the data in a separate directory.
• Read the readme file in the main unpacked dir.
• Follow the instructions in readme, run the scripts and see the results.
• If you run the scripts in Spyder, the MPint session looks like this.

Documentation, help, and examples

• PyPI repository.
• GitHub repository.
• GitHub Pages with documentation.

Brief history

• Old versions of MPINT: Perl + GNUplot; work fine, but not too user-friendly
• Version 1.0 = re-written in Python, tested on datafiles from CZ, IT, ES
• Version 1.1 = small improvements of code + improved documentation